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ASINEX-ZINC03158252

MMsINC code: MMs00287292

Type: Ionized
Formula: C₂₂H₂₃N₂O₅-

SMILES:

O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C22H24N2O5/c1-15(2)29-18-10-8-16(9-11-18)14-19(22(28)23-13-12-20(25)26)24-21(27)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/p-1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9084 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -4.88586	SlogP: 1.5009	Reactive groups: 0

Topological Properties
Globularity: 0.0511131	Sterimol/B1: 3.67172	Sterimol/B2: 3.83495	Sterimol/B3: 4.78629
Sterimol/B4: 7.54929	Sterimol/L: 19.5424

Surface and Volume Properties
Accessible surface: 711.62	Positive charged surface: 419.509	Negative charged surface: 292.111	Volume: 384.625
Hydrophobic surface: 504.224	Hydrophilic surface: 207.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00287291
ASINEX-ZINC03158252